NIST 07291421593D 1 1.00000 -788.41077 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 39 0 0 0 0 0 0 0 0999 V2000 2.0152 1.1808 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -0.1483 -1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -0.8500 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 1.2423 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 -0.1598 0.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -0.1996 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 0.9544 1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 1.9202 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 3.3647 1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 4.0641 2.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 1.0247 0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5034 2.0704 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0407 1.8093 2.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5895 3.4277 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 4.5767 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 5.8948 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 4.6626 2.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 2.0412 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 0.0383 -2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -0.7455 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -1.9262 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -0.7096 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 1.6552 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -1.1720 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 0.0027 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9451 1.4601 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6993 0.5625 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0195 1.9225 1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 3.3834 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5735 3.9361 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 3.5721 2.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 3.4863 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6868 5.7780 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 6.5566 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7239 6.4161 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 3.7296 3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 4.9088 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 5.4695 3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 4 8 1 0 5 4 1 0 8 9 1 0 1 4 1 0 9 10 1 0 1 11 1 0 2 1 1 0 11 12 1 0 3 2 1 0 12 13 2 0 5 3 1 0 12 14 1 0 6 5 1 0 14 15 2 0 7 6 1 0 15 16 1 0 8 7 1 0 15 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 6 24 1 0 6 25 1 0 7 26 1 0 7 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 10 31 1 0 14 32 1 0 16 33 1 0 16 34 1 0 16 35 1 0 17 36 1 0 17 37 1 0 17 38 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-07-29 > R572744 > B3LYP/6-31G* > 4.4175 debye > -788.410767292 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 23.8635 1.8029 47.7042 0.9544 58.6353 0.5604 65.2128 0.4073 78.5926 1.5008 104.1576 3.2158 114.6911 0.2200 130.8935 0.9890 153.4477 3.2983 175.1995 0.7854 185.4571 0.2372 210.8209 1.0549 219.0979 3.9047 248.9786 1.7525 273.1769 9.4189 304.0912 2.7164 326.4215 98.9403 352.3026 6.1018 378.8938 8.7731 407.8306 3.9727 421.4717 0.7367 455.6149 1.1208 473.4819 6.5568 509.9385 6.3000 580.6914 5.1620 611.9323 1.6025 636.7753 7.5063 674.4251 7.9112 713.9794 6.6371 753.3854 3.2101 805.2439 3.4521 841.1904 7.6038 845.7196 3.3704 864.2859 17.2703 873.2639 4.8001 900.6786 15.8672 925.4782 5.2867 939.6138 3.9620 966.4728 1.0723 977.6981 1.0711 987.4991 2.3027 1000.2974 0.7007 1014.2074 5.7626 1021.4716 4.0107 1048.8869 22.1843 1063.4995 51.4592 1079.4314 7.2554 1097.8876 35.6150 1112.2134 94.0322 1126.5797 3.8943 1138.0160 76.8765 1155.4054 111.9323 1173.1137 296.4230 1182.1173 17.3405 1193.5708 15.6831 1219.2441 22.6448 1245.7039 24.2880 1250.8391 36.7083 1253.3764 91.2831 1260.2641 9.8559 1271.5033 24.5184 1287.0051 3.3017 1294.6782 11.4915 1336.2789 3.5208 1337.6335 5.4909 1346.9085 6.0105 1361.5651 32.8485 1370.9636 2.4165 1394.8279 5.4227 1396.0304 13.4147 1409.8573 5.1211 1418.1718 34.1451 1425.9356 17.1574 1439.7552 14.1445 1445.9954 3.3604 1449.7574 64.5141 1501.2158 6.9932 1505.5834 11.1450 1508.9708 4.2505 1517.2270 0.7534 1518.1088 38.8461 1533.7697 3.4400 1536.1473 17.9714 1541.9766 1.9444 1553.5488 4.7007 1708.3801 119.3195 1805.2819 253.7065 2810.3737 59.7334 2908.5122 27.1042 2918.2087 163.1536 2982.2490 63.7398 3034.2863 12.1947 3043.7189 25.2886 3051.8007 45.2479 3083.8576 10.0045 3085.9130 18.9260 3087.9760 22.7969 3091.2882 59.4507 3093.3671 22.9004 3097.9809 5.5136 3109.3871 21.7157 3113.3665 46.0887 3119.5061 27.7835 3127.1504 19.8494 3144.0204 14.5212 3175.3880 15.2263 3193.1400 1.2913 3736.6689 9.8393 > 0.64862 GHz 0.35867 GHz 0.27875 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$